N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 364039
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(NCC2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-3-16-12-21(24-15(2)23-16)25-10-8-17(9-11-25)22-13-18-14-26-19-6-4-5-7-20(19)27-18/h4-7,12,17-18,22H,3,8-11,13-14H2,1-2H3
• InChIKey: OOIDTZZGVGWYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4067988
• LogD (pH = 7.4): 1.1294198
• Log P: 3.1491513
• 摩尔折射率: 106.1802 cm^3
• 极化性: 40.792873 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.19
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5